4,7-dimethyl-2-(2-methylpropyl)-6-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

C19H23N5O2 — CID 78369187

IUPAC4,7-dimethyl-2-(2-methylpropyl)-6-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=CN2C(=NC3C2C(=O)N(CC(C)C)C(=O)N3C)N1c1ccccc1
InChIInChI=1S/C19H23N5O2/c1-12(2)10-23-17(25)15-16(21(4)19(23)26)20-18-22(15)11-13(3)24(18)14-8-6-5-7-9-14/h5-9,11-12,15-16H,10H2,1-4H3
InChIKeyYCMMOMBWZHZOSS-UHFFFAOYSA-N
MW353.43 g/mol
LogP2.28
Rot. Bonds3

About 4,7-dimethyl-2-(2-methylpropyl)-6-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione

4,7-dimethyl-2-(2-methylpropyl)-6-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (PubChem CID 78369187) has the molecular formula C19H23N5O2 and a molecular weight of 353.43 g/mol. Its IUPAC name is 4,7-dimethyl-2-(2-methylpropyl)-6-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name4,7-dimethyl-2-(2-methylpropyl)-6-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
PubChem CID78369187
Molecular FormulaC19H23N5O2
Molecular Weight353.43 g/mol
Exact Mass353.19
IUPAC Name4,7-dimethyl-2-(2-methylpropyl)-6-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
SMILESCC1=CN2C(=NC3C2C(=O)N(CC(C)C)C(=O)N3C)N1c1ccccc1
InChIInChI=1S/C19H23N5O2/c1-12(2)10-23-17(25)15-16(21(4)19(23)26)20-18-22(15)11-13(3)24(18)14-8-6-5-7-9-14/h5-9,11-12,15-16H,10H2,1-4H3
InChIKeyYCMMOMBWZHZOSS-UHFFFAOYSA-N
XLogP2.28
TPSA59.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4,7-dimethyl-1,3-dioxo-2-(2-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]benzenesulfonamide
CID 73284124
6-(4-bromophenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73284242
2-(4-methyl-1,3-dioxo-6,7-diphenyl-4a,9a-dihydropurino[7,8-a]imidazol-2-yl)acetic acid
CID 73402088
4-[4,7-dimethyl-1,3-dioxo-2-(3-phenylpropyl)-4a,9a-dihydropurino[7,8-a]imidazol-6-yl]benzenesulfonamide
CID 73284127
6-(3-methoxyphenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 156590425
6-(4-ethoxyphenyl)-4,7-dimethyl-2-(3-phenylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 156590292
6-(4-fluorophenyl)-4,7-dimethyl-2-(2-oxopropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78305339
2-(2-methoxyethyl)-6-(3-methoxyphenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78370147
2-ethyl-6-(2-fluorophenyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78411637
6-(2-aminophenyl)-4,7-dimethyl-2-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281617
2-(2-methoxyethyl)-4,7-dimethyl-6-(1-phenylethyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73328686
6-(2-aminophenyl)-2-butyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73281527

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-2-(2-methylpropyl)-6-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 4,7-dimethyl-2-(2-methylpropyl)-6-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione (CID 78369187) is 4,7-dimethyl-2-(2-methylpropyl)-6-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 4,7-dimethyl-2-(2-methylpropyl)-6-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 4,7-dimethyl-2-(2-methylpropyl)-6-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is CC1=CN2C(=NC3C2C(=O)N(CC(C)C)C(=O)N3C)N1c1ccccc1.
What is the InChIKey of 4,7-dimethyl-2-(2-methylpropyl)-6-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
The InChIKey is YCMMOMBWZHZOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2/c1-12(2)10-23-17(25)15-16(21(4)19(23)26)20-18-22(15)11-13(3)24(18)14-8-6-5-7-9-14/h5-9,11-12,15-16H,10H2,1-4H3.
What are the key properties of 4,7-dimethyl-2-(2-methylpropyl)-6-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione?
4,7-dimethyl-2-(2-methylpropyl)-6-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione has a molecular weight of 353.43 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-2-(2-methylpropyl)-6-phenyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 78369187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).